ID: ALA3310268

Max Phase: Preclinical

Molecular Formula: C30H28N4O6

Molecular Weight: 540.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)oc2cc(OCC(O)Cn3cnc4ccccc43)c(OCC(O)Cn3cnc4ccccc43)cc12

Standard InChI:  InChI=1S/C30H28N4O6/c1-19-10-30(37)40-27-12-29(39-16-21(36)14-34-18-32-24-7-3-5-9-26(24)34)28(11-22(19)27)38-15-20(35)13-33-17-31-23-6-2-4-8-25(23)33/h2-12,17-18,20-21,35-36H,13-16H2,1H3

Standard InChI Key:  VYNZRAQVFWVIBY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 540.58

Molecular Weight (Monoisotopic): 540.2009

AlogP: 3.68

#Rotatable Bonds: 10

Polar Surface Area: 124.77

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.66

CX Basic pKa: 5.62

CX LogP: 3.13

CX LogD: 3.12

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.50

References

1. Damu GL, Cui SF, Peng XM, Wen QM, Cai GX, Zhou CH..  (2014)  Synthesis and bioactive evaluation of a novel series of coumarinazoles.,  24  (15): [PMID:24930836] [10.1016/j.bmcl.2014.05.029]

Source

Source(1):

• Scientific Literature